[CP2K:6199] QM/MM with Force Mixing and massive Adaptive Langevin thermostat

Teodoro Laino teodor... at gmail.com
Fri Mar 6 08:48:05 UTC 2015


Noam has been working on that. This was a bug introduced by another developer in one of the latest refactoring.
Be patient: as soon as we will understand the need of such refactoring, we will restore the correct behaviour.


> On 06 Mar 2015, at 06:53, Lauri Himanen <lauri.... at gmail.com> wrote:
> If I correcly interpreted the function caller graph for "qmmm_update::copy_wiener_process", it seems that it is only called in simulations with force-mixing. That is why the pure MM version works.
> The adaptive Langevin thermostat might also just trigger the problem more easily than other thermostats, and not be the ultimate reason for it.
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